4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile

C28H25N5O — CID 10343588

IUPAC4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
SMILESN#Cc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C28H25N5O/c29-16-20-12-10-19(11-13-20)14-24(30)28(34)33-18-23-9-5-4-8-22(23)15-26(33)27-31-17-25(32-27)21-6-2-1-3-7-21/h1-13,17,24,26H,14-15,18,30H2,(H,31,32)/t24-,26-/m0/s1
InChIKeyGZUQVAZEFZVGKR-AHWVRZQESA-N
MW447.54 g/mol
LogP4.14
Rot. Bonds5

About 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile

4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile (PubChem CID 10343588) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
PubChem CID10343588
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
SMILESN#Cc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C28H25N5O/c29-16-20-12-10-19(11-13-20)14-24(30)28(34)33-18-23-9-5-4-8-22(23)15-26(33)27-31-17-25(32-27)21-6-2-1-3-7-21/h1-13,17,24,26H,14-15,18,30H2,(H,31,32)/t24-,26-/m0/s1
InChIKeyGZUQVAZEFZVGKR-AHWVRZQESA-N
XLogP4.14
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one
CID 89357844
4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
CID 10455455
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58720109
(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 10481113
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 11754666
tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23570724
(2S)-2-[5-(4-cyanophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90259688
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 70877627
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid
CID 58843892

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile?
The IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile (CID 10343588) is 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile is N#Cc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile?
The InChIKey is GZUQVAZEFZVGKR-AHWVRZQESA-N. The full InChI is InChI=1S/C28H25N5O/c29-16-20-12-10-19(11-13-20)14-24(30)28(34)33-18-23-9-5-4-8-22(23)15-26(33)27-31-17-25(32-27)21-6-2-1-3-7-21/h1-13,17,24,26H,14-15,18,30H2,(H,31,32)/t24-,26-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile?
4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile has a molecular weight of 447.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile is sourced from PubChem (CID 10343588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).